################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '5M to A IDR TDP-43 CTD mutant' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52062 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52062 1 2 $software_2 . . 52062 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 44 44 GLY H H 1 8.312 . . . . . . . . 310 G HN . 52062 1 2 . 1 . 1 44 44 GLY N N 15 108.820 . . . . . . . . 310 G N . 52062 1 3 . 1 . 1 45 45 ALA H H 1 8.175 . . . . . . . . 311 A HN . 52062 1 4 . 1 . 1 45 45 ALA N N 15 119.372 . . . . . . . . 311 A N . 52062 1 5 . 1 . 1 46 46 ASN H H 1 8.299 . . . . . . . . 312 N HN . 52062 1 6 . 1 . 1 46 46 ASN N N 15 119.151 . . . . . . . . 312 N N . 52062 1 7 . 1 . 1 47 47 PHE H H 1 8.156 . . . . . . . . 313 F HN . 52062 1 8 . 1 . 1 47 47 PHE N N 15 120.589 . . . . . . . . 313 F N . 52062 1 9 . 1 . 1 48 48 GLY H H 1 8.302 . . . . . . . . 314 G HN . 52062 1 10 . 1 . 1 48 48 GLY N N 15 109.932 . . . . . . . . 314 G N . 52062 1 11 . 1 . 1 49 49 ALA H H 1 8.007 . . . . . . . . 315 A HN . 52062 1 12 . 1 . 1 49 49 ALA N N 15 123.604 . . . . . . . . 315 A N . 52062 1 13 . 1 . 1 50 50 PHE H H 1 8.077 . . . . . . . . 316 F HN . 52062 1 14 . 1 . 1 50 50 PHE N N 15 118.345 . . . . . . . . 316 F N . 52062 1 15 . 1 . 1 51 51 SER H H 1 8.037 . . . . . . . . 317 S HN . 52062 1 16 . 1 . 1 51 51 SER N N 15 116.794 . . . . . . . . 317 S N . 52062 1 17 . 1 . 1 52 52 ILE H H 1 8.030 . . . . . . . . 318 I HN . 52062 1 18 . 1 . 1 52 52 ILE N N 15 121.557 . . . . . . . . 318 I N . 52062 1 19 . 1 . 1 53 53 ASN H H 1 8.297 . . . . . . . . 319 N HN . 52062 1 20 . 1 . 1 53 53 ASN N N 15 123.504 . . . . . . . . 319 N N . 52062 1 21 . 1 . 1 55 55 ALA H H 1 8.141 . . . . . . . . 321 A HN . 52062 1 22 . 1 . 1 55 55 ALA N N 15 121.337 . . . . . . . . 321 A N . 52062 1 23 . 1 . 1 56 56 MET H H 1 7.976 . . . . . . . . 322 M HN . 52062 1 24 . 1 . 1 56 56 MET N N 15 118.149 . . . . . . . . 322 M N . 52062 1 25 . 1 . 1 57 57 MET H H 1 7.994 . . . . . . . . 323 M HN . 52062 1 26 . 1 . 1 57 57 MET N N 15 120.445 . . . . . . . . 323 M N . 52062 1 27 . 1 . 1 58 58 ALA H H 1 8.189 . . . . . . . . 324 A HN . 52062 1 28 . 1 . 1 58 58 ALA N N 15 123.592 . . . . . . . . 324 A N . 52062 1 29 . 1 . 1 59 59 ALA H H 1 8.081 . . . . . . . . 325 A HN . 52062 1 30 . 1 . 1 59 59 ALA N N 15 122.175 . . . . . . . . 325 A N . 52062 1 31 . 1 . 1 60 60 ALA H H 1 8.062 . . . . . . . . 326 A HN . 52062 1 32 . 1 . 1 60 60 ALA N N 15 122.013 . . . . . . . . 326 A N . 52062 1 33 . 1 . 1 61 61 GLN H H 1 8.070 . . . . . . . . 327 Q HN . 52062 1 34 . 1 . 1 61 61 GLN N N 15 118.200 . . . . . . . . 327 Q N . 52062 1 35 . 1 . 1 62 62 ALA H H 1 8.081 . . . . . . . . 328 A HN . 52062 1 36 . 1 . 1 62 62 ALA N N 15 123.270 . . . . . . . . 328 A N . 52062 1 37 . 1 . 1 63 63 ALA H H 1 7.938 . . . . . . . . 329 A HN . 52062 1 38 . 1 . 1 63 63 ALA N N 15 121.225 . . . . . . . . 329 A N . 52062 1 39 . 1 . 1 64 64 LEU H H 1 7.846 . . . . . . . . 330 L HN . 52062 1 40 . 1 . 1 64 64 LEU N N 15 119.884 . . . . . . . . 330 L N . 52062 1 41 . 1 . 1 65 65 GLN H H 1 8.065 . . . . . . . . 331 Q HN . 52062 1 42 . 1 . 1 65 65 GLN N N 15 119.268 . . . . . . . . 331 Q N . 52062 1 43 . 1 . 1 66 66 SER H H 1 8.133 . . . . . . . . 332 S HN . 52062 1 44 . 1 . 1 66 66 SER N N 15 115.569 . . . . . . . . 332 S N . 52062 1 45 . 1 . 1 67 67 SER H H 1 8.134 . . . . . . . . 333 S HN . 52062 1 46 . 1 . 1 67 67 SER N N 15 117.216 . . . . . . . . 333 S N . 52062 1 47 . 1 . 1 68 68 TRP H H 1 8.044 . . . . . . . . 334 W HN . 52062 1 48 . 1 . 1 68 68 TRP N N 15 122.459 . . . . . . . . 334 W N . 52062 1 49 . 1 . 1 69 69 GLY H H 1 8.187 . . . . . . . . 335 G HN . 52062 1 50 . 1 . 1 69 69 GLY N N 15 109.356 . . . . . . . . 335 G N . 52062 1 51 . 1 . 1 70 70 MET H H 1 8.064 . . . . . . . . 336 M HN . 52062 1 52 . 1 . 1 70 70 MET N N 15 119.568 . . . . . . . . 336 M N . 52062 1 53 . 1 . 1 71 71 MET H H 1 8.286 . . . . . . . . 337 M HN . 52062 1 54 . 1 . 1 71 71 MET N N 15 119.806 . . . . . . . . 337 M N . 52062 1 55 . 1 . 1 72 72 GLY H H 1 8.280 . . . . . . . . 338 G HN . 52062 1 56 . 1 . 1 72 72 GLY N N 15 109.117 . . . . . . . . 338 G N . 52062 1 57 . 1 . 1 73 73 MET H H 1 8.066 . . . . . . . . 339 M HN . 52062 1 58 . 1 . 1 73 73 MET N N 15 119.714 . . . . . . . . 339 M N . 52062 1 59 . 1 . 1 74 74 LEU H H 1 8.175 . . . . . . . . 340 L HN . 52062 1 60 . 1 . 1 74 74 LEU N N 15 122.380 . . . . . . . . 340 L N . 52062 1 61 . 1 . 1 75 75 ALA H H 1 8.219 . . . . . . . . 341 A HN . 52062 1 62 . 1 . 1 75 75 ALA N N 15 124.119 . . . . . . . . 341 A N . 52062 1 63 . 1 . 1 76 76 SER H H 1 8.101 . . . . . . . . 342 S HN . 52062 1 64 . 1 . 1 76 76 SER N N 15 113.795 . . . . . . . . 342 S N . 52062 1 65 . 1 . 1 77 77 GLN H H 1 8.212 . . . . . . . . 343 Q HN . 52062 1 66 . 1 . 1 77 77 GLN N N 15 121.447 . . . . . . . . 343 Q N . 52062 1 67 . 1 . 1 78 78 GLN H H 1 8.247 . . . . . . . . 344 Q HN . 52062 1 68 . 1 . 1 78 78 GLN N N 15 120.356 . . . . . . . . 344 Q N . 52062 1 69 . 1 . 1 79 79 ASN H H 1 8.415 . . . . . . . . 345 N HN . 52062 1 70 . 1 . 1 79 79 ASN N N 15 119.267 . . . . . . . . 345 N N . 52062 1 71 . 1 . 1 80 80 GLN H H 1 8.375 . . . . . . . . 346 Q HN . 52062 1 72 . 1 . 1 80 80 GLN N N 15 120.709 . . . . . . . . 346 Q N . 52062 1 73 . 1 . 1 81 81 SER H H 1 8.357 . . . . . . . . 347 S HN . 52062 1 74 . 1 . 1 81 81 SER N N 15 116.684 . . . . . . . . 347 S N . 52062 1 75 . 1 . 1 82 82 GLY H H 1 8.209 . . . . . . . . 348 G HN . 52062 1 76 . 1 . 1 82 82 GLY N N 15 110.502 . . . . . . . . 348 G N . 52062 1 77 . 1 . 1 84 84 SER H H 1 8.468 . . . . . . . . 350 S HN . 52062 1 78 . 1 . 1 84 84 SER N N 15 115.915 . . . . . . . . 350 S N . 52062 1 stop_ save_